CID 58891878

C12H24NO3 — CID 58891878

IUPAC—
SMILESCCC1(CC)CC(O)(OC)CC(C)(C)N1[O]
InChIInChI=1S/C12H24NO3/c1-6-11(7-2)9-12(14,16-5)8-10(3,4)13(11)15/h14H,6-9H2,1-5H3
InChIKeyOCGPMRNRAQJTOL-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.10
Rot. Bonds3

About CID 58891878

CID 58891878 (PubChem CID 58891878) has the molecular formula C12H24NO3 and a molecular weight of 230.33 g/mol.

Molecular Properties

Compound NameCID 58891878
PubChem CID58891878
Molecular FormulaC12H24NO3
Molecular Weight230.33 g/mol
Exact Mass230.18
IUPAC Name—
SMILESCCC1(CC)CC(O)(OC)CC(C)(C)N1[O]
InChIInChI=1S/C12H24NO3/c1-6-11(7-2)9-12(14,16-5)8-10(3,4)13(11)15/h14H,6-9H2,1-5H3
InChIKeyOCGPMRNRAQJTOL-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58891878?
The IUPAC name of CID 58891878 (CID 58891878) is not available.
What is the SMILES notation for CID 58891878?
The canonical SMILES for CID 58891878 is CCC1(CC)CC(O)(OC)CC(C)(C)N1[O].
What is the InChIKey of CID 58891878?
The InChIKey is OCGPMRNRAQJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO3/c1-6-11(7-2)9-12(14,16-5)8-10(3,4)13(11)15/h14H,6-9H2,1-5H3.
What are the key properties of CID 58891878?
CID 58891878 has a molecular weight of 230.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58891878 is sourced from PubChem (CID 58891878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).